Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Reference: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2629
- Core Entity Id
- 6110
- Source Entity Count
- 1
- Preferred Name
- (2r)-pterosin b
- Name En
- Pubchem Id
- 115049
- Smiles Canonical
- CC1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C
- Molecular Formula
- C14H18O2
- Molecular Weight
- 218.2960
- Inchikey
- SJNCSXMTBXDZQA-SECBINFHSA-N
- Inchi
- InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C
- Cas Id
- 34175-96-7
- Ob Score
- 46.5990
- Mol Logp
- 2.2131
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R)- Pterosin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R)-6-(2-Hydroxyethyl)-2,5,7-Trimethyl-1-Indanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R)- Pterosin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R)- pterosin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-6-(2-Hydroxyethyl)-2,5,7-Trimethyl-1-Indanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R)-6-(2-hydroxyethyl)-2,5,7-trimethyl-1-indanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r)-6-(2-hydroxyethyl)-2,5,7-trimethyl-1-indanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r)-6-(2-hydroxyethyl)-2,5,7-trimethyl-1-indanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r)-pterosin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r)-pterosin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-Pterosin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-Pterosin B
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-6-(2-Hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-6-(2-Hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Indanone, 6-(2-hydroxyethyl)-2,5,7-trimethyl-, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Indanone, 6-(2-hydroxyethyl)-2,5,7-trimethyl-, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2,5,7-trimethyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2,5,7-trimethyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
34175-96-7
Role
alias
Source
HERB_v2
Preferred
No
Name
34175-96-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
BI 2
Role
alias
Source
HERB_v2
Preferred
No
Name
BI 2
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002473104
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002473104
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pterosin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Pterosin B
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R)- Pterosin B(2R)-6-(2-Hydroxyethyl)-2,5,7-Trimethyl-1-Indanone(2R)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one(R)-6-(2-Hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one1-Indanone, 6-(2-hydroxyethyl)-2,5,7-trimethyl-, (-)-1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2,5,7-trimethyl-, (R)-34175-96-7BI 2MLS002473104Pterosin B
Cross References
Trusted external identifiers retained for this final record.
Cas
34175-96-7
Herb
HBIN006526HBIN006552HBIN041187
Npass
NPC185763NPC83409
Tcmid
1811935767
Tcmsp
MOL006347
Sym Map
SMIT07988SMIT19743
Pub Chem
1150495320780
Tcmbank
TCMBANKIN000674TCMBANKIN060414
Itcmdb Generated
ITX-INGREDIENT-488F7772CB16
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1
Mol Wt
218.296
Cas Id
34175-96-7
Smiles
CC1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C
Mol Log P
2.21314
Version
v1,v2v2
In Ch Ikey
SJNCSXMTBXDZQA-SECBINFHSA-N
Ob Score
46.59946.59936546.59936514
Suppress
0
Num Hdonors
1
Drug Likeness
0.826
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C
Molecule Weight
218.32
Canonical Smiles
CC1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C
Herb Alias Names
Pterosin B34175-96-7(2R)-Pterosin B(2R)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-oneBI 2PterosinB(R)-6-(2-Hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one1-Indanone, 6-(2-hydroxyethyl)-2,5,7-trimethyl-, (-)-1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2,5,7-trimethyl-, (R)-MLS002473104
Molecular Weight
218.29218.29 g/mol
Molecular Formula
C14H18O2
Molecular Formula
C14H18O2
Num Rotatable Bonds
2